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NCID-ZINC01654996

 MMsINC code: MMs02293629
Type: Ionized
Formula: C11H19N4O2S+
SMILES:   S=C(NCCC[NH2+]C)CN1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H18N4O2S/c1-8-6-15(11(17)14-10(8)16)7-9(18)13-5-3-4-12-2/h6,12H,3-5,7H2,1-2H3,(H,13,18)(H,14,16,17)/p+1

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Potential Energy
Epot(MMFF94)=-8.97189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -1.67586  SlogP: -1.0577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497645  Sterimol/B1: 2.53559  Sterimol/B2: 3.98858  Sterimol/B3: 4.69218
  Sterimol/B4: 5.07721  Sterimol/L: 17.1584 
 
 Surface and Volume Properties
  Accessible surface: 523.681  Positive charged surface: 371.145  Negative charged surface: 152.536  Volume: 261
  Hydrophobic surface: 283.507  Hydrophilic surface: 240.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs02293628
NCID-ZINC01654996