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CHEMDIV-ZINC06877718

 MMsINC code: MMs01053215
Type: Neutral
Formula: C15H16N4O2S
SMILES:   S(C(CC)C(=O)NCc1occc1)c1[nH]c2cccnc2n1
InChI:   InChI=1/C15H16N4O2S/c1-2-12(14(20)17-9-10-5-4-8-21-10)22-15-18-11-6-3-7-16-13(11)19-15/h3-8,12H,2,9H2,1H3,(H,17,20)(H,16,18,19)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.385 g/mol  logS: -5.62766  SlogP: 3.0044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762169  Sterimol/B1: 2.32909  Sterimol/B2: 2.45215  Sterimol/B3: 4.8718
  Sterimol/B4: 9.88341  Sterimol/L: 15.3002 
 
 Surface and Volume Properties
  Accessible surface: 563.338  Positive charged surface: 338.305  Negative charged surface: 225.033  Volume: 290.25
  Hydrophobic surface: 405.911  Hydrophilic surface: 157.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.