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PUBCHEM-ZINC03662290

 MMsINC code: MMs03036242
Type: Ionized
Formula: C21H30ClN4OS+
SMILES:   Clc1cc(NC(=S)N(Cc2occc2)CCC[NH+]2CCN(CC2)C)c(cc1)C
InChI:   InChI=1/C21H29ClN4OS/c1-17-6-7-18(22)15-20(17)23-21(28)26(16-19-5-3-14-27-19)9-4-8-25-12-10-24(2)11-13-25/h3,5-7,14-15H,4,8-13,16H2,1-2H3,(H,23,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.017 g/mol  logS: -5.31201  SlogP: 2.92722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512089  Sterimol/B1: 3.92593  Sterimol/B2: 4.43124  Sterimol/B3: 7.25559
  Sterimol/B4: 7.43145  Sterimol/L: 18.4116 
 
 Surface and Volume Properties
  Accessible surface: 722.775  Positive charged surface: 467.155  Negative charged surface: 255.62  Volume: 416.875
  Hydrophobic surface: 635.748  Hydrophilic surface: 87.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03036241
PUBCHEM-ZINC03662290