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KEYORGANICS-ZINC01395268

 MMsINC code: MMs02102649
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(C)c1ccccc1N1CCN(CC1)CCC1Oc2cccnc2NC1=O
InChI:   InChI=1/C20H24N4O2S/c1-27-18-7-3-2-5-15(18)24-13-11-23(12-14-24)10-8-17-20(25)22-19-16(26-17)6-4-9-21-19/h2-7,9,17H,8,10-14H2,1H3,(H,21,22,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -3.83096  SlogP: 2.7153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913303  Sterimol/B1: 2.71402  Sterimol/B2: 2.79975  Sterimol/B3: 4.80614
  Sterimol/B4: 7.554  Sterimol/L: 16.1861 
 
 Surface and Volume Properties
  Accessible surface: 639.266  Positive charged surface: 435.033  Negative charged surface: 204.233  Volume: 364.75
  Hydrophobic surface: 491.287  Hydrophilic surface: 147.979
 
 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


MMs02102650
KEYORGANICS-ZINC01395268