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ASINEX-ZINC04983892

 MMsINC code: MMs00422007
Type: Neutral
Formula: C12H18N4O3S
SMILES:   s1ccnc1NC(=O)CN1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C12H18N4O3S/c1-2-19-12(18)16-6-4-15(5-7-16)9-10(17)14-11-13-3-8-20-11/h3,8H,2,4-7,9H2,1H3,(H,13,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.367 g/mol  logS: -1.57568  SlogP: 0.8557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383001  Sterimol/B1: 2.13384  Sterimol/B2: 2.60922  Sterimol/B3: 3.87995
  Sterimol/B4: 7.08123  Sterimol/L: 17.7814 
 
 Surface and Volume Properties
  Accessible surface: 540.595  Positive charged surface: 405.84  Negative charged surface: 134.756  Volume: 269.75
  Hydrophobic surface: 411.998  Hydrophilic surface: 128.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00422008
ASINEX-ZINC04983892