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ENAMINE-ZINC03229471

 MMsINC code: MMs01318240
Type: Neutral
Formula: C19H17N5O3S
SMILES:   s1c2n(nc(c2cc1C(=O)C=1C(=O)N(C)C(=O)N(C)C=1N)C)-c1ccccc1
InChI:   InChI=1/C19H17N5O3S/c1-10-12-9-13(28-18(12)24(21-10)11-7-5-4-6-8-11)15(25)14-16(20)22(2)19(27)23(3)17(14)26/h4-9H,20H2,1-3H3

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Potential Energy
Epot(MMFF94)=83.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.443 g/mol  logS: -5.24118  SlogP: 2.27222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122706  Sterimol/B1: 2.02358  Sterimol/B2: 4.41532  Sterimol/B3: 4.50604
  Sterimol/B4: 9.96861  Sterimol/L: 15.7492 
 
 Surface and Volume Properties
  Accessible surface: 633.241  Positive charged surface: 378.374  Negative charged surface: 249.663  Volume: 348.5
  Hydrophobic surface: 483.159  Hydrophilic surface: 150.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.