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CHEMDIV-ZINC04434576

 MMsINC code: MMs00935331
Type: Neutral
Formula: C21H35N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCCN(Cc1ccccc1)C(C)C)CCC
InChI:   InChI=1/C21H35N3O3S/c1-4-15-28(26,27)24-13-8-11-20(17-24)21(25)22-12-14-23(18(2)3)16-19-9-6-5-7-10-19/h5-7,9-10,18,20H,4,8,11-17H2,1-3H3,(H,22,25)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.595 g/mol  logS: -2.8052  SlogP: 2.7314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494835  Sterimol/B1: 2.84884  Sterimol/B2: 3.37309  Sterimol/B3: 5.4369
  Sterimol/B4: 7.28251  Sterimol/L: 22.1701 
 
 Surface and Volume Properties
  Accessible surface: 725.199  Positive charged surface: 493.318  Negative charged surface: 231.881  Volume: 409.125
  Hydrophobic surface: 571.232  Hydrophilic surface: 153.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00935332
CHEMDIV-ZINC04434576