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ENAMINE-ZINC03571901

 MMsINC code: MMs01514166
Type: Ionized
Formula: C19H20ClN4O2S+
SMILES:   Clc1ccccc1-c1c2c(sc1)N=C(NC2=O)C[NH+]1CCN(CC1)C(=O)C
InChI:   InChI=1/C19H19ClN4O2S/c1-12(25)24-8-6-23(7-9-24)10-16-21-18(26)17-14(11-27-19(17)22-16)13-4-2-3-5-15(13)20/h2-5,11H,6-10H2,1H3,(H,21,22,26)/p+1

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Potential Energy
Epot(MMFF94)=71.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.914 g/mol  logS: -5.41341  SlogP: 1.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497911  Sterimol/B1: 2.36599  Sterimol/B2: 2.71271  Sterimol/B3: 4.8612
  Sterimol/B4: 5.85245  Sterimol/L: 19.6598 
 
 Surface and Volume Properties
  Accessible surface: 642.359  Positive charged surface: 383.033  Negative charged surface: 259.326  Volume: 361.5
  Hydrophobic surface: 514.191  Hydrophilic surface: 128.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01514165
ENAMINE-ZINC03571901