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CHEMDIV-ZINC04139615

 MMsINC code: MMs00928689
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1c2c(CCCC2)c(C(N2CCOCC2)c2ncccc2)c1NC(=O)C
InChI:   InChI=1/C20H25N3O2S/c1-14(24)22-20-18(15-6-2-3-8-17(15)26-20)19(16-7-4-5-9-21-16)23-10-12-25-13-11-23/h4-5,7,9,19H,2-3,6,8,10-13H2,1H3,(H,22,24)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -3.47376  SlogP: 3.49734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.424452  Sterimol/B1: 2.56742  Sterimol/B2: 3.4102  Sterimol/B3: 7.81716
  Sterimol/B4: 8.1093  Sterimol/L: 12.91 
 
 Surface and Volume Properties
  Accessible surface: 585.478  Positive charged surface: 425.767  Negative charged surface: 159.711  Volume: 356.25
  Hydrophobic surface: 541.397  Hydrophilic surface: 44.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00928690
CHEMDIV-ZINC04139615