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ENAMINE-ZINC02592776

 MMsINC code: MMs01252195
Type: Neutral
Formula: C17H18N3O3S-
SMILES:   S(C(C(=O)[O-])c1ccccc1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C17H19N3O3S/c1-12-11-14(20-7-9-23-10-8-20)19-17(18-12)24-15(16(21)22)13-5-3-2-4-6-13/h2-6,11,15H,7-10H2,1H3,(H,21,22)/p-1/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=73.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.415 g/mol  logS: -4.77861  SlogP: 1.30042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512733  Sterimol/B1: 2.0413  Sterimol/B2: 3.61187  Sterimol/B3: 3.97835
  Sterimol/B4: 8.95275  Sterimol/L: 17.1545 
 
 Surface and Volume Properties
  Accessible surface: 589.691  Positive charged surface: 370.063  Negative charged surface: 219.628  Volume: 320.625
  Hydrophobic surface: 450.081  Hydrophilic surface: 139.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01252196
ENAMINE-ZINC02592776