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COMGENEX-ZINC06868790

 MMsINC code: MMs01217160
Type: Neutral
Formula: C20H31N3O2S
SMILES:   S1C(C)C(=O)N(CCN(C(C)C)C(=O)NC(C)C)C1c1ccc(cc1)C
InChI:   InChI=1/C20H31N3O2S/c1-13(2)21-20(25)22(14(3)4)11-12-23-18(24)16(6)26-19(23)17-9-7-15(5)8-10-17/h7-10,13-14,16,19H,11-12H2,1-6H3,(H,21,25)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.553 g/mol  logS: -4.46424  SlogP: 3.88142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141796  Sterimol/B1: 2.20487  Sterimol/B2: 3.02383  Sterimol/B3: 5.6699
  Sterimol/B4: 10.9588  Sterimol/L: 15.2252 
 
 Surface and Volume Properties
  Accessible surface: 661.123  Positive charged surface: 433.629  Negative charged surface: 227.494  Volume: 385.375
  Hydrophobic surface: 485.304  Hydrophilic surface: 175.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.