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ASINEX-ZINC04983906

 MMsINC code: MMs00422010
Type: Neutral
Formula: C11H16N4O2S
SMILES:   s1ccnc1NC(=O)CN1CCC(CC1)C(=O)N
InChI:   InChI=1/C11H16N4O2S/c12-10(17)8-1-4-15(5-2-8)7-9(16)14-11-13-3-6-18-11/h3,6,8H,1-2,4-5,7H2,(H2,12,17)(H,13,14,16)

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Potential Energy
Epot(MMFF94)=41.8341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.341 g/mol  logS: -1.54365  SlogP: 0.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444874  Sterimol/B1: 2.5036  Sterimol/B2: 2.74956  Sterimol/B3: 3.70638
  Sterimol/B4: 5.80165  Sterimol/L: 15.8002 
 
 Surface and Volume Properties
  Accessible surface: 487.797  Positive charged surface: 340.133  Negative charged surface: 147.664  Volume: 242.75
  Hydrophobic surface: 324.523  Hydrophilic surface: 163.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00422011
ASINEX-ZINC04983906