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PUBCHEM-ZINC04669526

 MMsINC code: MMs03150809
Type: Ionized
Formula: C19H26ClN4S+
SMILES:   Clc1cc(NC(=S)N(C(C)c2ncccc2)CC[NH+](C)C)c(cc1)C
InChI:   InChI=1/C19H25ClN4S/c1-14-8-9-16(20)13-18(14)22-19(25)24(12-11-23(3)4)15(2)17-7-5-6-10-21-17/h5-10,13,15H,11-12H2,1-4H3,(H,22,25)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.964 g/mol  logS: -4.53393  SlogP: 3.04342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245284  Sterimol/B1: 2.36259  Sterimol/B2: 2.50928  Sterimol/B3: 7.84858
  Sterimol/B4: 8.61744  Sterimol/L: 14.5758 
 
 Surface and Volume Properties
  Accessible surface: 638.283  Positive charged surface: 406.179  Negative charged surface: 232.105  Volume: 379.5
  Hydrophobic surface: 518.062  Hydrophilic surface: 120.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03150808
PUBCHEM-ZINC04669526