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IBS-ZINC02350496

 MMsINC code: MMs01840171
Type: Ionized
Formula: C11H19N4O2S+
SMILES:   s1ccnc1NC(=O)C(=O)NCC[NH+](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)/p+1

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Potential Energy
Epot(MMFF94)=28.7313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.365 g/mol  logS: -1.75883  SlogP: -0.8775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352674  Sterimol/B1: 2.26069  Sterimol/B2: 2.42923  Sterimol/B3: 4.18068
  Sterimol/B4: 6.53124  Sterimol/L: 17.0773 
 
 Surface and Volume Properties
  Accessible surface: 530.656  Positive charged surface: 362.663  Negative charged surface: 167.993  Volume: 261.25
  Hydrophobic surface: 340.771  Hydrophilic surface: 189.885
 
 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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Parent related molecule:


MMs01840170
IBS-ZINC02350496