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CHEMDIV-ZINC04598372

 MMsINC code: MMs00938947
Type: Neutral
Formula: C18H18N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCc1cccnc1)CS(=O)(=O)C2
InChI:   InChI=1/C18H18N4O3S2/c23-17(20-9-12-2-1-7-19-8-12)13-3-5-14(6-4-13)21-18-22-15-10-27(24,25)11-16(15)26-18/h1-8,15-16H,9-11H2,(H,20,23)(H,21,22)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -3.79432  SlogP: 1.9583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387446  Sterimol/B1: 2.51494  Sterimol/B2: 3.04479  Sterimol/B3: 3.96285
  Sterimol/B4: 8.44203  Sterimol/L: 17.9214 
 
 Surface and Volume Properties
  Accessible surface: 648.575  Positive charged surface: 382.088  Negative charged surface: 266.487  Volume: 347
  Hydrophobic surface: 437.171  Hydrophilic surface: 211.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.