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IBS-ZINC05343125

 MMsINC code: MMs01940473
Type: Neutral
Formula: C15H17N3O4S
SMILES:   S1(=O)(=O)CC(NC(=O)c2[nH]nc(c2)-c2cc(ccc2O)C)CC1
InChI:   InChI=1/C15H17N3O4S/c1-9-2-3-14(19)11(6-9)12-7-13(18-17-12)15(20)16-10-4-5-23(21,22)8-10/h2-3,6-7,10,19H,4-5,8H2,1H3,(H,16,20)(H,17,18)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.384 g/mol  logS: -3.0889  SlogP: 1.00762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255943  Sterimol/B1: 2.38536  Sterimol/B2: 3.55083  Sterimol/B3: 3.62308
  Sterimol/B4: 5.95706  Sterimol/L: 17.9451 
 
 Surface and Volume Properties
  Accessible surface: 564.647  Positive charged surface: 315.334  Negative charged surface: 249.313  Volume: 289.625
  Hydrophobic surface: 352.509  Hydrophilic surface: 212.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.