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PUBCHEM-ZINC02007974

 MMsINC code: MMs02847368
Type: Ionized
Formula: C15H21N4S+
SMILES:   s1c2c(c3c1ncnc3)C([NH+]1CCN(CC1)C)CCC2
InChI:   InChI=1/C15H20N4S/c1-18-5-7-19(8-6-18)12-3-2-4-13-14(12)11-9-16-10-17-15(11)20-13/h9-10,12H,2-8H2,1H3/p+1/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.5022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.427 g/mol  logS: -3.18679  SlogP: 0.99447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159601  Sterimol/B1: 3.12001  Sterimol/B2: 4.36487  Sterimol/B3: 5.85833
  Sterimol/B4: 5.99964  Sterimol/L: 13.1439 
 
 Surface and Volume Properties
  Accessible surface: 496.29  Positive charged surface: 397.741  Negative charged surface: 96.3527  Volume: 283
  Hydrophobic surface: 408.77  Hydrophilic surface: 87.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02847367
PUBCHEM-ZINC02007974