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ENAMINE-ZINC03162849

 MMsINC code: MMs01291713
Type: Ionized
Formula: C10H16N3OS+
SMILES:   s1ccnc1NC(=O)C[NH+]1CCCCC1
InChI:   InChI=1/C10H15N3OS/c14-9(12-10-11-4-7-15-10)8-13-5-2-1-3-6-13/h4,7H,1-3,5-6,8H2,(H,11,12,14)/p+1

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Potential Energy
Epot(MMFF94)=13.8715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.324 g/mol  logS: -1.68599  SlogP: 0.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658446  Sterimol/B1: 2.63843  Sterimol/B2: 2.74958  Sterimol/B3: 4.02087
  Sterimol/B4: 4.59763  Sterimol/L: 14.7732 
 
 Surface and Volume Properties
  Accessible surface: 444.125  Positive charged surface: 320.754  Negative charged surface: 123.371  Volume: 217.25
  Hydrophobic surface: 358.16  Hydrophilic surface: 85.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01291712
ENAMINE-ZINC03162849