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IFLAB-ZINC04941764

 MMsINC code: MMs02068918
Type: Ionized
Formula: C17H21ClN5O2S+
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)NCC[NH+](C)C)cc1
InChI:   InChI=1/C17H20ClN5O2S/c1-22(2)8-7-19-16(24)17(25)20-15-13-9-26-10-14(13)21-23(15)12-5-3-11(18)4-6-12/h3-6H,7-10H2,1-2H3,(H,19,24)(H,20,25)/p+1

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Potential Energy
Epot(MMFF94)=96.2046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.907 g/mol  logS: -4.07326  SlogP: 1.0045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654188  Sterimol/B1: 2.05755  Sterimol/B2: 5.03597  Sterimol/B3: 6.84867
  Sterimol/B4: 7.83787  Sterimol/L: 16.0437 
 
 Surface and Volume Properties
  Accessible surface: 661.331  Positive charged surface: 420.121  Negative charged surface: 241.211  Volume: 357.5
  Hydrophobic surface: 450.277  Hydrophilic surface: 211.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02068917
IFLAB-ZINC04941764