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PUBCHEM-ZINC05980734

 MMsINC code: MMs03476077
Type: Neutral
Formula: C20H29N3O3S2
SMILES:   S1CC(NC12CCN(S(=O)(=O)\C=C/c1ccccc1)CC2)C(=O)NC(CC)C
InChI:   InChI=1/C20H29N3O3S2/c1-3-16(2)21-19(24)18-15-27-20(22-18)10-12-23(13-11-20)28(25,26)14-9-17-7-5-4-6-8-17/h4-9,14,16,18,22H,3,10-13,15H2,1-2H3,(H,21,24)/b14-9-/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.602 g/mol  logS: -4.05981  SlogP: 2.3989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788348  Sterimol/B1: 2.90832  Sterimol/B2: 4.8302  Sterimol/B3: 5.19491
  Sterimol/B4: 6.20584  Sterimol/L: 19.1232 
 
 Surface and Volume Properties
  Accessible surface: 690.955  Positive charged surface: 447.485  Negative charged surface: 243.47  Volume: 397.25
  Hydrophobic surface: 543.079  Hydrophilic surface: 147.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.