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NCID-ZINC01655301

 MMsINC code: MMs02293892
Type: Neutral
Formula: C14H22N4O3S
SMILES:   s1cc(nc1NC(=O)CCN1CCN(CC1)C)C(OCC)=O
InChI:   InChI=1/C14H22N4O3S/c1-3-21-13(20)11-10-22-14(15-11)16-12(19)4-5-18-8-6-17(2)7-9-18/h10H,3-9H2,1-2H3,(H,15,16,19)

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Potential Energy
Epot(MMFF94)=65.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.421 g/mol  logS: -1.74674  SlogP: 0.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172475  Sterimol/B1: 2.05311  Sterimol/B2: 2.82389  Sterimol/B3: 3.51951
  Sterimol/B4: 7.14479  Sterimol/L: 20.3214 
 
 Surface and Volume Properties
  Accessible surface: 606.438  Positive charged surface: 462.542  Negative charged surface: 143.897  Volume: 303.5
  Hydrophobic surface: 462.42  Hydrophilic surface: 144.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02293893
NCID-ZINC01655301