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IFLAB-ZINC05241198

 MMsINC code: MMs02081088
Type: Neutral
Formula: C20H25N3O2S2
SMILES:   s1c2c(CCN(C2)CCC)c(C(=O)N)c1NC(=O)c1cc(SCC)ccc1
InChI:   InChI=1/C20H25N3O2S2/c1-3-9-23-10-8-15-16(12-23)27-20(17(15)18(21)24)22-19(25)13-6-5-7-14(11-13)26-4-2/h5-7,11H,3-4,8-10,12H2,1-2H3,(H2,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.571 g/mol  logS: -5.65783  SlogP: 4.24577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147312  Sterimol/B1: 2.41305  Sterimol/B2: 3.03139  Sterimol/B3: 3.37198
  Sterimol/B4: 8.99274  Sterimol/L: 21.9936 
 
 Surface and Volume Properties
  Accessible surface: 692.44  Positive charged surface: 446.894  Negative charged surface: 245.546  Volume: 380.375
  Hydrophobic surface: 482.096  Hydrophilic surface: 210.344
 
 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


MMs02081089
IFLAB-ZINC05241198