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CHEMBRIDGE-ZINC01062644

 MMsINC code: MMs00656320
Type: Neutral
Formula: C18H23N3O4S
SMILES:   s1c2cc(ccc2nc1NC(=O)C1N(CC(O)C1)C(OC(C)(C)C)=O)C
InChI:   InChI=1/C18H23N3O4S/c1-10-5-6-12-14(7-10)26-16(19-12)20-15(23)13-8-11(22)9-21(13)17(24)25-18(2,3)4/h5-7,11,13,22H,8-9H2,1-4H3,(H,19,20,23)/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=75.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.465 g/mol  logS: -4.62084  SlogP: 2.91352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678745  Sterimol/B1: 3.24849  Sterimol/B2: 4.11394  Sterimol/B3: 4.47592
  Sterimol/B4: 7.15389  Sterimol/L: 17.4253 
 
 Surface and Volume Properties
  Accessible surface: 656.3  Positive charged surface: 426.544  Negative charged surface: 229.756  Volume: 346.375
  Hydrophobic surface: 483.118  Hydrophilic surface: 173.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.