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ENAMINE-ZINC06653395

 MMsINC code: MMs01693673
Type: Neutral
Formula: C15H15N4S2+
SMILES:   s1cccc1CNC(=S)N1CCn2c3c([nH+]c12)cccc3
InChI:   InChI=1/C15H14N4S2/c20-15(16-10-11-4-3-9-21-11)19-8-7-18-13-6-2-1-5-12(13)17-14(18)19/h1-6,9H,7-8,10H2,(H,16,20)/p+1

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Potential Energy
Epot(MMFF94)=12.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.445 g/mol  logS: -5.39025  SlogP: 2.9444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586963  Sterimol/B1: 2.57219  Sterimol/B2: 3.30963  Sterimol/B3: 3.84894
  Sterimol/B4: 9.51731  Sterimol/L: 12.6165 
 
 Surface and Volume Properties
  Accessible surface: 525.332  Positive charged surface: 303.822  Negative charged surface: 221.51  Volume: 289.875
  Hydrophobic surface: 408.811  Hydrophilic surface: 116.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01693674
ENAMINE-ZINC06653395