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CHEMBRIDGE-ZINC02912996

 MMsINC code: MMs00740861
Type: Neutral
Formula: C11H15N3O2S
SMILES:   s1ccnc1NC(=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C11H15N3O2S/c15-9(13-8-4-2-1-3-5-8)10(16)14-11-12-6-7-17-11/h6-8H,1-5H2,(H,13,15)(H,12,14,16)

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Potential Energy
Epot(MMFF94)=30.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.326 g/mol  logS: -2.70205  SlogP: 1.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041229  Sterimol/B1: 2.62166  Sterimol/B2: 2.6753  Sterimol/B3: 3.67031
  Sterimol/B4: 4.37053  Sterimol/L: 16.4715 
 
 Surface and Volume Properties
  Accessible surface: 478.064  Positive charged surface: 314.313  Negative charged surface: 163.75  Volume: 230.25
  Hydrophobic surface: 360.828  Hydrophilic surface: 117.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.