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ENAMINE-ZINC03380977

 MMsINC code: MMs01406885
Type: Neutral
Formula: C17H21N3O5S
SMILES:   S1(=O)(=O)N=C(NC(C(OCC(=O)NC2CCCC2)=O)C)c2c1cccc2
InChI:   InChI=1/C17H21N3O5S/c1-11(17(22)25-10-15(21)19-12-6-2-3-7-12)18-16-13-8-4-5-9-14(13)26(23,24)20-16/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,18,20)(H,19,21)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=59.0475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.437 g/mol  logS: -3.8911  SlogP: 0.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322602  Sterimol/B1: 2.34368  Sterimol/B2: 3.10501  Sterimol/B3: 5.53177
  Sterimol/B4: 6.34876  Sterimol/L: 20.3888 
 
 Surface and Volume Properties
  Accessible surface: 649.844  Positive charged surface: 384.49  Negative charged surface: 265.354  Volume: 331.875
  Hydrophobic surface: 452.79  Hydrophilic surface: 197.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.