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NCID-ZINC01657596

 MMsINC code: MMs02295664
Type: Ionized
Formula: C24H29Cl2N2S+
SMILES:   Clc1cc(ccc1Cl)CCNCC[NH2+]C1(CCCCC1)c1sc2c(c1)cccc2
InChI:   InChI=1/C24H28Cl2N2S/c25-20-9-8-18(16-21(20)26)10-13-27-14-15-28-24(11-4-1-5-12-24)23-17-19-6-2-3-7-22(19)29-23/h2-3,6-9,16-17,27-28H,1,4-5,10-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.482 g/mol  logS: -7.29037  SlogP: 6.07467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649909  Sterimol/B1: 2.85141  Sterimol/B2: 2.97534  Sterimol/B3: 4.57644
  Sterimol/B4: 11.0133  Sterimol/L: 19.7926 
 
 Surface and Volume Properties
  Accessible surface: 757.918  Positive charged surface: 434.335  Negative charged surface: 317.814  Volume: 430
  Hydrophobic surface: 728.798  Hydrophilic surface: 29.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02295662
NCID-ZINC01657596