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CHEMBRIDGE-ZINC04135702

 MMsINC code: MMs00762832
Type: Neutral
Formula: C15H13N4S2+
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2C=CSc2[nH+]c1C
InChI:   InChI=1/C15H12N4S2/c1-10-13(19-7-8-20-15(19)16-10)12-9-21-14(18-12)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,18)/p+1

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Potential Energy
Epot(MMFF94)=53.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.429 g/mol  logS: -4.84337  SlogP: 4.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015813  Sterimol/B1: 2.29915  Sterimol/B2: 2.7607  Sterimol/B3: 3.21986
  Sterimol/B4: 7.49391  Sterimol/L: 17.1355 
 
 Surface and Volume Properties
  Accessible surface: 536.384  Positive charged surface: 298.474  Negative charged surface: 237.91  Volume: 283.375
  Hydrophobic surface: 438.138  Hydrophilic surface: 98.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00762833
CHEMBRIDGE-ZINC04135702