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CHEMBLOCK-ZINC00055153

 MMsINC code: MMs00490872
Type: Neutral
Formula: C9H13N3O2S
SMILES:   s1ccnc1NC(=O)CN1CCOCC1
InChI:   InChI=1/C9H13N3O2S/c13-8(11-9-10-1-6-15-9)7-12-2-4-14-5-3-12/h1,6H,2-5,7H2,(H,10,11,13)

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Potential Energy
Epot(MMFF94)=64.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.288 g/mol  logS: -1.24771  SlogP: 0.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487108  Sterimol/B1: 2.73593  Sterimol/B2: 2.92092  Sterimol/B3: 3.67385
  Sterimol/B4: 4.72174  Sterimol/L: 14.4905 
 
 Surface and Volume Properties
  Accessible surface: 430.018  Positive charged surface: 317.711  Negative charged surface: 112.307  Volume: 203.625
  Hydrophobic surface: 352.865  Hydrophilic surface: 77.153
 
 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


MMs00490873
CHEMBLOCK-ZINC00055153