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ENAMINE-ZINC03243615

 MMsINC code: MMs01326311
Type: Neutral
Formula: C16H17ClN5S2+
SMILES:   Clc1cc2N(C[NH+]3CCN(CC3)c3ncccn3)C(Sc2cc1)=S
InChI:   InChI=1/C16H16ClN5S2/c17-12-2-3-14-13(10-12)22(16(23)24-14)11-20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11H2/p+1

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Potential Energy
Epot(MMFF94)=41.2988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.932 g/mol  logS: -5.27185  SlogP: 1.6896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798706  Sterimol/B1: 3.77238  Sterimol/B2: 3.93745  Sterimol/B3: 3.99628
  Sterimol/B4: 7.57133  Sterimol/L: 16.0701 
 
 Surface and Volume Properties
  Accessible surface: 601.044  Positive charged surface: 349.951  Negative charged surface: 251.093  Volume: 334.25
  Hydrophobic surface: 436.429  Hydrophilic surface: 164.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01326312
ENAMINE-ZINC03243615