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PUBCHEM-ZINC00011838

 MMsINC code: MMs02626491
Type: Ionized
Formula: C16H21ClN3S+
SMILES:   Clc1cc2C[NH+](CC=C(C)C)C(CN3c2c(NC3=S)c1)C
InChI:   InChI=1/C16H20ClN3S/c1-10(2)4-5-19-9-12-6-13(17)7-14-15(12)20(8-11(19)3)16(21)18-14/h4,6-7,11H,5,8-9H2,1-3H3,(H,18,21)/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.884 g/mol  logS: -5.16857  SlogP: 2.8764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138835  Sterimol/B1: 2.28925  Sterimol/B2: 2.9187  Sterimol/B3: 4.21317
  Sterimol/B4: 10.42  Sterimol/L: 14.0967 
 
 Surface and Volume Properties
  Accessible surface: 549.91  Positive charged surface: 314.082  Negative charged surface: 235.828  Volume: 312.125
  Hydrophobic surface: 404.959  Hydrophilic surface: 144.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02626490
PUBCHEM-ZINC00011838