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COMGENEX-ZINC04606716

 MMsINC code: MMs01151596
Type: Ionized
Formula: C19H23Cl2N2OS+
SMILES:   Clc1cc(Cl)ccc1C1N(CCc2sccc12)C(=O)C[NH2+]C(CC)C
InChI:   InChI=1/C19H22Cl2N2OS/c1-3-12(2)22-11-18(24)23-8-6-17-15(7-9-25-17)19(23)14-5-4-13(20)10-16(14)21/h4-5,7,9-10,12,19,22H,3,6,8,11H2,1-2H3/p+1/t12-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.378 g/mol  logS: -5.25078  SlogP: 3.98637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143205  Sterimol/B1: 2.62784  Sterimol/B2: 5.84844  Sterimol/B3: 6.21911
  Sterimol/B4: 6.54131  Sterimol/L: 15.3968 
 
 Surface and Volume Properties
  Accessible surface: 641.856  Positive charged surface: 343.656  Negative charged surface: 298.201  Volume: 368.125
  Hydrophobic surface: 567.915  Hydrophilic surface: 73.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01151595
COMGENEX-ZINC04606716