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CHEMDIV-ZINC04925436

 MMsINC code: MMs00968753
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NCc1ncccc1
InChI:   InChI=1/C17H19N5O3S2/c1-11(2)15(17(23)19-10-12-6-3-4-9-18-12)22-27(24,25)14-8-5-7-13-16(14)21-26-20-13/h3-9,11,15,22H,10H2,1-2H3,(H,19,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -3.29861  SlogP: 1.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138067  Sterimol/B1: 2.56786  Sterimol/B2: 2.86018  Sterimol/B3: 4.81773
  Sterimol/B4: 10.0791  Sterimol/L: 14.7842 
 
 Surface and Volume Properties
  Accessible surface: 576.479  Positive charged surface: 346.238  Negative charged surface: 230.241  Volume: 347.5
  Hydrophobic surface: 384.471  Hydrophilic surface: 192.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.