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OAKWOOD-ZINC04294320

 MMsINC code: MMs02551889
Type: Ionized
Formula: C15H18N3O2S-
SMILES:   s1c2CC(CCc2c2c1ncnc2NCCCC(=O)[O-])C
InChI:   InChI=1/C15H19N3O2S/c1-9-4-5-10-11(7-9)21-15-13(10)14(17-8-18-15)16-6-2-3-12(19)20/h8-9H,2-7H2,1H3,(H,19,20)(H,16,17,18)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=15.6118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.394 g/mol  logS: -4.6044  SlogP: 1.75804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262002  Sterimol/B1: 2.81475  Sterimol/B2: 3.08452  Sterimol/B3: 3.24609
  Sterimol/B4: 8.13893  Sterimol/L: 16.432 
 
 Surface and Volume Properties
  Accessible surface: 541.559  Positive charged surface: 359.829  Negative charged surface: 176.285  Volume: 280.125
  Hydrophobic surface: 345.84  Hydrophilic surface: 195.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02551888
OAKWOOD-ZINC04294320