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IFLAB-ZINC04087086

 MMsINC code: MMs02014876
Type: Ionized
Formula: C18H20Cl2N3O2S+
SMILES:   Clc1cc(cc(Cl)c1)C(=O)Nc1sc2c(CC[NH+](C2)C(C)C)c1C(=O)N
InChI:   InChI=1/C18H19Cl2N3O2S/c1-9(2)23-4-3-13-14(8-23)26-18(15(13)16(21)24)22-17(25)10-5-11(19)7-12(20)6-10/h5-7,9H,3-4,8H2,1-2H3,(H2,21,24)(H,22,25)/p+1

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Potential Energy
Epot(MMFF94)=43.4455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.349 g/mol  logS: -5.87885  SlogP: 3.02187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412744  Sterimol/B1: 2.51445  Sterimol/B2: 3.09532  Sterimol/B3: 4.72897
  Sterimol/B4: 7.45304  Sterimol/L: 18.0864 
 
 Surface and Volume Properties
  Accessible surface: 641.166  Positive charged surface: 334.224  Negative charged surface: 306.942  Volume: 361.25
  Hydrophobic surface: 469.9  Hydrophilic surface: 171.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02014875
IFLAB-ZINC04087086