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ANALYTICONDISCOVERY-ZINC08300483

 MMsINC code: MMs00041766
Type: Neutral
Formula: C17H25ClN3S+
SMILES:   Clc1ccc(NC(=S)NCC2[NH+]3CC(C(C2)CC3)CC)cc1
InChI:   InChI=1/C17H24ClN3S/c1-2-12-11-21-8-7-13(12)9-16(21)10-19-17(22)20-15-5-3-14(18)4-6-15/h3-6,12-13,16H,2,7-11H2,1H3,(H2,19,20,22)/p+1/t12-,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.927 g/mol  logS: -4.94893  SlogP: 2.3297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840208  Sterimol/B1: 2.09163  Sterimol/B2: 4.10399  Sterimol/B3: 4.23775
  Sterimol/B4: 7.20499  Sterimol/L: 17.5568 
 
 Surface and Volume Properties
  Accessible surface: 590.194  Positive charged surface: 377.892  Negative charged surface: 212.302  Volume: 333.125
  Hydrophobic surface: 483.039  Hydrophilic surface: 107.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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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Ions/Tautomers related molecules


MMs00041767
ANALYTICONDISCOVERY-ZINC08300483