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IFLAB-ZINC04088581

 MMsINC code: MMs02015702
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2c(CCN(C2)CC)c(C(=O)N)c1NC(=O)c1cc2CCCCc2cc1
InChI:   InChI=1/C21H25N3O2S/c1-2-24-10-9-16-17(12-24)27-21(18(16)19(22)25)23-20(26)15-8-7-13-5-3-4-6-14(13)11-15/h7-8,11H,2-6,9-10,12H2,1H3,(H2,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.98369  SlogP: 3.62241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191041  Sterimol/B1: 2.12964  Sterimol/B2: 2.5414  Sterimol/B3: 3.81442
  Sterimol/B4: 8.39303  Sterimol/L: 19.7177 
 
 Surface and Volume Properties
  Accessible surface: 653.996  Positive charged surface: 448.612  Negative charged surface: 205.384  Volume: 363.875
  Hydrophobic surface: 499.58  Hydrophilic surface: 154.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02015703
IFLAB-ZINC04088581