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CHEMBRIDGE-ZINC01049255

 MMsINC code: MMs00652681
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c(nnc1NC(=O)CN1C(=O)c2c(cccc2)C1=O)C(CCC)C
InChI:   InChI=1/C17H18N4O3S/c1-3-6-10(2)14-19-20-17(25-14)18-13(22)9-21-15(23)11-7-4-5-8-12(11)16(21)24/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,18,20,22)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=49.7809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -5.29564  SlogP: 2.6764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565531  Sterimol/B1: 2.40645  Sterimol/B2: 3.49135  Sterimol/B3: 4.66907
  Sterimol/B4: 6.44289  Sterimol/L: 19.211 
 
 Surface and Volume Properties
  Accessible surface: 620.398  Positive charged surface: 351.456  Negative charged surface: 268.941  Volume: 322.875
  Hydrophobic surface: 410.515  Hydrophilic surface: 209.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.