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ENAMINE-ZINC06553003

 MMsINC code: MMs01672789
Type: Neutral
Formula: C15H17N4S2+
SMILES:   s1cccc1-c1nnc(SCC[NH3+])n1Cc1ccccc1
InChI:   InChI=1/C15H16N4S2/c16-8-10-21-15-18-17-14(13-7-4-9-20-13)19(15)11-12-5-2-1-3-6-12/h1-7,9H,8,10-11,16H2/p+1

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Potential Energy
Epot(MMFF94)=39.7229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.461 g/mol  logS: -5.24361  SlogP: 2.6553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739809  Sterimol/B1: 2.26216  Sterimol/B2: 3.09559  Sterimol/B3: 4.21347
  Sterimol/B4: 8.23507  Sterimol/L: 15.2547 
 
 Surface and Volume Properties
  Accessible surface: 547.9  Positive charged surface: 335.948  Negative charged surface: 211.951  Volume: 298.75
  Hydrophobic surface: 391.77  Hydrophilic surface: 156.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs01672790
ENAMINE-ZINC06553003