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ENAMINE-ZINC03376612

 MMsINC code: MMs01404411
Type: Ionized
Formula: C21H25ClN5OS+
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2cc(ccc2)C)C([NH+](C)C)C)cc1
InChI:   InChI=1/C21H24ClN5OS/c1-14-6-5-7-17(12-14)23-19(28)13-29-21-25-24-20(15(2)26(3)4)27(21)18-10-8-16(22)9-11-18/h5-12,15H,13H2,1-4H3,(H,23,28)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.984 g/mol  logS: -6.53512  SlogP: 3.26092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743312  Sterimol/B1: 2.29925  Sterimol/B2: 4.70449  Sterimol/B3: 6.78274
  Sterimol/B4: 8.67898  Sterimol/L: 19.263 
 
 Surface and Volume Properties
  Accessible surface: 734.761  Positive charged surface: 436.233  Negative charged surface: 298.528  Volume: 410.5
  Hydrophobic surface: 571.557  Hydrophilic surface: 163.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01404410
ENAMINE-ZINC03376612