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IBS-ZINC02226326

 MMsINC code: MMs01808671
Type: Neutral
Formula: C14H19N4S+
SMILES:   S=C(NCCc1ccccc1)NCCc1[nH+]c[nH]c1
InChI:   InChI=1/C14H18N4S/c19-14(17-9-7-13-10-15-11-18-13)16-8-6-12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H,15,18)(H2,16,17,19)/p+1

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Potential Energy
Epot(MMFF94)=22.8169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.4 g/mol  logS: -3.21246  SlogP: 1.07804  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286094  Sterimol/B1: 3.63081  Sterimol/B2: 3.65103  Sterimol/B3: 3.70453
  Sterimol/B4: 3.95974  Sterimol/L: 19.1378 
 
 Surface and Volume Properties
  Accessible surface: 571.093  Positive charged surface: 410.21  Negative charged surface: 160.883  Volume: 280.5
  Hydrophobic surface: 362.104  Hydrophilic surface: 208.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01808672
IBS-ZINC02226326