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IFLAB-ZINC04087187

 MMsINC code: MMs02015007
Type: Neutral
Formula: C23H25N3O2S
SMILES:   s1c2c(CCN(C2)C(C)C)c(C(=O)N)c1NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C23H25N3O2S/c1-14(2)26-11-10-18-19(13-26)29-23(21(18)22(24)28)25-20(27)12-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,14H,10-13H2,1-2H3,(H2,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.538 g/mol  logS: -6.37401  SlogP: 4.21424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100674  Sterimol/B1: 2.19391  Sterimol/B2: 3.52058  Sterimol/B3: 6.31716
  Sterimol/B4: 8.96911  Sterimol/L: 16.8675 
 
 Surface and Volume Properties
  Accessible surface: 681.223  Positive charged surface: 423.082  Negative charged surface: 250.048  Volume: 389.5
  Hydrophobic surface: 515.892  Hydrophilic surface: 165.331
 
 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


MMs02015008
IFLAB-ZINC04087187