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IBS-ZINC02350496

 MMsINC code: MMs01840170
Type: Neutral
Formula: C11H18N4O2S
SMILES:   s1ccnc1NC(=O)C(=O)NCCN(CC)CC
InChI:   InChI=1/C11H18N4O2S/c1-3-15(4-2)7-5-12-9(16)10(17)14-11-13-6-8-18-11/h6,8H,3-5,7H2,1-2H3,(H,12,16)(H,13,14,17)

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Potential Energy
Epot(MMFF94)=47.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.357 g/mol  logS: -1.78322  SlogP: 0.5396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296484  Sterimol/B1: 2.26749  Sterimol/B2: 2.4944  Sterimol/B3: 3.98775
  Sterimol/B4: 6.40259  Sterimol/L: 17.1761 
 
 Surface and Volume Properties
  Accessible surface: 521.725  Positive charged surface: 355.726  Negative charged surface: 165.998  Volume: 254.5
  Hydrophobic surface: 345.691  Hydrophilic surface: 176.034
 
 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


MMs01840171
IBS-ZINC02350496