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ENAMINE-ZINC02394271

 MMsINC code: MMs01250679
Type: Neutral
Formula: C17H23N3O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCC(=O)N(CC)CC)N(C)C2=O
InChI:   InChI=1/C17H23N3O2S2/c1-4-20(5-2)13(21)10-23-17-18-15-14(16(22)19(17)3)11-8-6-7-9-12(11)24-15/h4-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.522 g/mol  logS: -4.90812  SlogP: 3.30154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03386  Sterimol/B1: 2.09485  Sterimol/B2: 4.65466  Sterimol/B3: 4.96631
  Sterimol/B4: 5.67286  Sterimol/L: 18.1611 
 
 Surface and Volume Properties
  Accessible surface: 608.851  Positive charged surface: 426.726  Negative charged surface: 182.126  Volume: 340
  Hydrophobic surface: 476.073  Hydrophilic surface: 132.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.