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CHEMBRIDGE-ZINC02703211

 MMsINC code: MMs00713606
Type: Ionized
Formula: C13H16N3O3S-
SMILES:   S=C(Nc1ccccc1)NCCNC(=O)CCC(=O)[O-]
InChI:   InChI=1/C13H17N3O3S/c17-11(6-7-12(18)19)14-8-9-15-13(20)16-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,17)(H,18,19)(H2,15,16,20)/p-1

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Potential Energy
Epot(MMFF94)=20.1373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -2.83753  SlogP: -0.3807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264589  Sterimol/B1: 3.03833  Sterimol/B2: 3.57941  Sterimol/B3: 3.96631
  Sterimol/B4: 3.97808  Sterimol/L: 20.0117 
 
 Surface and Volume Properties
  Accessible surface: 560.013  Positive charged surface: 319.192  Negative charged surface: 240.821  Volume: 275.25
  Hydrophobic surface: 322.434  Hydrophilic surface: 237.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00713605
CHEMBRIDGE-ZINC02703211