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ENAMINE-ZINC06940357

 MMsINC code: MMs01714823
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c2ncnc(NCC(N(C)C)c3cc(OC)c(OC)cc3)c2cc1
InChI:   InChI=1/C18H22N4O2S/c1-22(2)14(12-5-6-15(23-3)16(9-12)24-4)10-19-17-13-7-8-25-18(13)21-11-20-17/h5-9,11,14H,10H2,1-4H3,(H,19,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -4.42694  SlogP: 3.5188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118652  Sterimol/B1: 2.4424  Sterimol/B2: 4.37686  Sterimol/B3: 5.89041
  Sterimol/B4: 5.9351  Sterimol/L: 18.2026 
 
 Surface and Volume Properties
  Accessible surface: 614.851  Positive charged surface: 452.181  Negative charged surface: 157.276  Volume: 343
  Hydrophobic surface: 516.098  Hydrophilic surface: 98.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01714824
ENAMINE-ZINC06940357