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NCID-ZINC06003554

MMsINC code: MMs02514990

Type: Ionized
Formula: C30H38N3O4S2+
SMILES:   S(=O)(=O)(N1CC(CN(S(=O)(=O)c2ccc(cc2)C)CC[NH+](CCC1)Cc1ccccc
1)=C)c1ccc(cc1)C
InChI:   InChI=1/C30H37N3O4S2/c1-25-10-14-29(15-11-25)38(34,35)32-19-7-18-31(24-28-8-5-4-6-9-28)20-21-33(23-27(3)22-32)39(36,37)30-16-12-26(2)13-17-30/h4-6,8-17H,3,7,18-24H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.783 g/mol  logS: -6.45201  SlogP: 3.29644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21013  Sterimol/B1: 4.59329  Sterimol/B2: 5.441  Sterimol/B3: 6.26596
  Sterimol/B4: 10.6804  Sterimol/L: 18.0423 
 
 Surface and Volume Properties
  Accessible surface: 839.592  Positive charged surface: 485.847  Negative charged surface: 353.745  Volume: 552.375
  Hydrophobic surface: 688.291  Hydrophilic surface: 151.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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Parent related molecule:


MMs02514989
NCID-ZINC06003554