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IBS-ZINC02347839

 MMsINC code: MMs01839402
Type: Neutral
Formula: C21H21N5O4S2
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1
InChI:   InChI=1/C21H21N5O4S2/c1-13-12-14(2)23-20(22-13)26-32(28,29)18-10-6-16(7-11-18)24-21(31)25-19(27)15-4-8-17(30-3)9-5-15/h4-12H,1-3H3,(H,22,23,26)(H2,24,25,27,31)

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Potential Energy
Epot(MMFF94)=100.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.562 g/mol  logS: -6.66196  SlogP: 3.02964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325176  Sterimol/B1: 2.27186  Sterimol/B2: 2.40935  Sterimol/B3: 5.95769
  Sterimol/B4: 8.0097  Sterimol/L: 22.4978 
 
 Surface and Volume Properties
  Accessible surface: 726.236  Positive charged surface: 422.305  Negative charged surface: 303.932  Volume: 410.875
  Hydrophobic surface: 497.309  Hydrophilic surface: 228.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.