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ENAMINE-ZINC03244562

 MMsINC code: MMs01326822
Type: Neutral
Formula: C21H28ClN4O3S+
SMILES:   Clc1ccc(cc1)C(=O)c1sc(NC(C)C)c(C(=O)NCC[NH+]2CCOCC2)c1N
InChI:   InChI=1/C21H27ClN4O3S/c1-13(2)25-21-16(20(28)24-7-8-26-9-11-29-12-10-26)17(23)19(30-21)18(27)14-3-5-15(22)6-4-14/h3-6,13,25H,7-12,23H2,1-2H3,(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=89.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.999 g/mol  logS: -4.79278  SlogP: 1.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553607  Sterimol/B1: 2.41261  Sterimol/B2: 2.60553  Sterimol/B3: 4.769
  Sterimol/B4: 9.61671  Sterimol/L: 21.5229 
 
 Surface and Volume Properties
  Accessible surface: 753.711  Positive charged surface: 503.404  Negative charged surface: 250.307  Volume: 420.375
  Hydrophobic surface: 574.547  Hydrophilic surface: 179.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01326823
ENAMINE-ZINC03244562