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NCID-ZINC01657596

 MMsINC code: MMs02295662
Type: Neutral
Formula: C24H28Cl2N2S
SMILES:   Clc1cc(ccc1Cl)CCNCCNC1(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

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Potential Energy
Epot(MMFF94)=84.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.474 g/mol  logS: -7.31476  SlogP: 7.10087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586304  Sterimol/B1: 2.70323  Sterimol/B2: 3.18259  Sterimol/B3: 4.57525
  Sterimol/B4: 10.6795  Sterimol/L: 19.8838 
 
 Surface and Volume Properties
  Accessible surface: 745.02  Positive charged surface: 415.826  Negative charged surface: 323.651  Volume: 425.25
  Hydrophobic surface: 718.448  Hydrophilic surface: 26.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02295664
NCID-ZINC01657596


MMs02295663
NCID-ZINC01657596