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ENAMINE-ZINC03524472

 MMsINC code: MMs01490919
Type: Neutral
Formula: C18H25N3O2S2
SMILES:   s1c2CC(CCc2c2c1N=C(SCC(=O)N)N(CCC(C)C)C2=O)C
InChI:   InChI=1/C18H25N3O2S2/c1-10(2)6-7-21-17(23)15-12-5-4-11(3)8-13(12)25-16(15)20-18(21)24-9-14(19)22/h10-11H,4-9H2,1-3H3,(H2,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=31.9119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.549 g/mol  logS: -6.54032  SlogP: 3.58074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447374  Sterimol/B1: 3.27428  Sterimol/B2: 3.31273  Sterimol/B3: 5.86807
  Sterimol/B4: 7.49693  Sterimol/L: 15.874 
 
 Surface and Volume Properties
  Accessible surface: 637.115  Positive charged surface: 435.985  Negative charged surface: 201.13  Volume: 354.625
  Hydrophobic surface: 417.263  Hydrophilic surface: 219.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.