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CHEMDIV-ZINC06749515

 MMsINC code: MMs01012224
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)N2CCC(CC2)C)cc1CC
InChI:   InChI=1/C18H22N4O2S/c1-3-13-8-14-16(25-13)9-15-18(24)22(19-11-21(14)15)10-17(23)20-6-4-12(2)5-7-20/h8-9,11-12H,3-7,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.87463  SlogP: 2.77087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417675  Sterimol/B1: 2.23232  Sterimol/B2: 3.10012  Sterimol/B3: 3.88145
  Sterimol/B4: 6.22084  Sterimol/L: 19.7975 
 
 Surface and Volume Properties
  Accessible surface: 624.195  Positive charged surface: 416.257  Negative charged surface: 207.938  Volume: 337
  Hydrophobic surface: 466.293  Hydrophilic surface: 157.902
 
 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.