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NCID-ZINC04748174

 MMsINC code: MMs02400204
Type: Neutral
Formula: C16H20N5S+
SMILES:   S(Cc1ccccc1)c1nc(NCCCC)c2[nH]c[nH+]c2n1
InChI:   InChI=1/C16H19N5S/c1-2-3-9-17-14-13-15(19-11-18-13)21-16(20-14)22-10-12-7-5-4-6-8-12/h4-8,11H,2-3,9-10H2,1H3,(H2,17,18,19,20,21)/p+1

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Potential Energy
Epot(MMFF94)=13.8515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.437 g/mol  logS: -5.99051  SlogP: 3.5427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379664  Sterimol/B1: 2.56125  Sterimol/B2: 3.64547  Sterimol/B3: 3.64578
  Sterimol/B4: 9.98897  Sterimol/L: 17.7884 
 
 Surface and Volume Properties
  Accessible surface: 615.476  Positive charged surface: 445.178  Negative charged surface: 170.299  Volume: 311.625
  Hydrophobic surface: 399.854  Hydrophilic surface: 215.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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


MMs02400205
NCID-ZINC04748174