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ASINEX-ZINC04838432

 MMsINC code: MMs00376691
Type: Neutral
Formula: C12H18N4O3S
SMILES:   s1ccnc1NC(=O)C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C12H18N4O3S/c17-10(11(18)15-12-14-3-9-20-12)13-2-1-4-16-5-7-19-8-6-16/h3,9H,1-2,4-8H2,(H,13,17)(H,14,15,18)

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Potential Energy
Epot(MMFF94)=56.8792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.367 g/mol  logS: -1.62205  SlogP: -0.0799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208177  Sterimol/B1: 2.62701  Sterimol/B2: 2.80043  Sterimol/B3: 3.57454
  Sterimol/B4: 5.49003  Sterimol/L: 19.3664 
 
 Surface and Volume Properties
  Accessible surface: 551.185  Positive charged surface: 401.987  Negative charged surface: 149.198  Volume: 271.25
  Hydrophobic surface: 411.268  Hydrophilic surface: 139.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00376692
ASINEX-ZINC04838432