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COMGENEX-ZINC06777281

 MMsINC code: MMs01209619
Type: Neutral
Formula: C16H21Cl2N3O2S
SMILES:   Clc1cc(ccc1Cl)C1SCC(=O)N1C(C(=O)NCCN(C)C)C
InChI:   InChI=1/C16H21Cl2N3O2S/c1-10(15(23)19-6-7-20(2)3)21-14(22)9-24-16(21)11-4-5-12(17)13(18)8-11/h4-5,8,10,16H,6-7,9H2,1-3H3,(H,19,23)/t10-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.335 g/mol  logS: -4.31272  SlogP: 2.7292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129139  Sterimol/B1: 2.07511  Sterimol/B2: 2.16711  Sterimol/B3: 5.74211
  Sterimol/B4: 9.9379  Sterimol/L: 15.083 
 
 Surface and Volume Properties
  Accessible surface: 610.924  Positive charged surface: 367.967  Negative charged surface: 242.957  Volume: 342.625
  Hydrophobic surface: 502.533  Hydrophilic surface: 108.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01209620
COMGENEX-ZINC06777281