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ENAMINE-ZINC03434552

 MMsINC code: MMs01439752
Type: Ionized
Formula: C20H25N4O2S+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C20H24N4O2S/c1-13-14(2)27-20-18(13)19(25)21-17(22-20)12-23-8-10-24(11-9-23)15-4-6-16(26-3)7-5-15/h4-7H,8-12H2,1-3H3,(H,21,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -4.42479  SlogP: 1.55204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411343  Sterimol/B1: 3.38295  Sterimol/B2: 3.58655  Sterimol/B3: 4.99514
  Sterimol/B4: 5.5425  Sterimol/L: 20.3735 
 
 Surface and Volume Properties
  Accessible surface: 660.601  Positive charged surface: 466.587  Negative charged surface: 194.015  Volume: 372.625
  Hydrophobic surface: 551.712  Hydrophilic surface: 108.889
 
 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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Parent related molecule:


MMs01439751
ENAMINE-ZINC03434552