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IFLAB-ZINC00940769

 MMsINC code: MMs01981142
Type: Neutral
Formula: C18H17N5OS
SMILES:   s1cccc1-c1nc2n(n1)C(C(C(=O)N)=C(N2)C)c1cc(ccc1)C
InChI:   InChI=1/C18H17N5OS/c1-10-5-3-6-12(9-10)15-14(16(19)24)11(2)20-18-21-17(22-23(15)18)13-7-4-8-25-13/h3-9,15H,1-2H3,(H2,19,24)(H,20,21,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.434 g/mol  logS: -5.84134  SlogP: 3.18472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113597  Sterimol/B1: 2.33651  Sterimol/B2: 3.63176  Sterimol/B3: 5.1843
  Sterimol/B4: 10.2929  Sterimol/L: 14.8761 
 
 Surface and Volume Properties
  Accessible surface: 595.419  Positive charged surface: 325.352  Negative charged surface: 270.068  Volume: 322.625
  Hydrophobic surface: 448.533  Hydrophilic surface: 146.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.