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ENAMINE-ZINC03410985

 MMsINC code: MMs01425718
Type: Neutral
Formula: C17H23N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)NC(C)C)N(CC)C2=O
InChI:   InChI=1/C17H23N3O2S2/c1-4-20-16(22)14-11-7-5-6-8-12(11)24-15(14)19-17(20)23-9-13(21)18-10(2)3/h10H,4-9H2,1-3H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.9544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.522 g/mol  logS: -5.34132  SlogP: 3.34784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326269  Sterimol/B1: 2.48755  Sterimol/B2: 2.54201  Sterimol/B3: 4.24189
  Sterimol/B4: 9.00137  Sterimol/L: 18.3127 
 
 Surface and Volume Properties
  Accessible surface: 624.673  Positive charged surface: 428.049  Negative charged surface: 196.624  Volume: 338.75
  Hydrophobic surface: 468.684  Hydrophilic surface: 155.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.