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IBS-ZINC02146253

 MMsINC code: MMs01795073
Type: Neutral
Formula: C19H17N3O4S
SMILES:   S=C1NC(=O)C(C2OCc3c2c(O)c(nc3)C)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C19H17N3O4S/c1-9-3-5-12(6-4-9)22-18(25)14(17(24)21-19(22)27)16-13-11(8-26-16)7-20-10(2)15(13)23/h3-7,14,16,23H,8H2,1-2H3,(H,21,24,27)/t14-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=104.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.45558  SlogP: 2.40134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660254  Sterimol/B1: 2.65418  Sterimol/B2: 3.6342  Sterimol/B3: 4.84152
  Sterimol/B4: 5.4575  Sterimol/L: 17.8267 
 
 Surface and Volume Properties
  Accessible surface: 586.61  Positive charged surface: 352.408  Negative charged surface: 234.201  Volume: 333.375
  Hydrophobic surface: 387.445  Hydrophilic surface: 199.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.