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IFLAB-ZINC02712008

 MMsINC code: MMs01999065
Type: Neutral
Formula: C22H23N5O2S
SMILES:   S1c2n(ncn2)C(O)=C1C(N1CCN(CC1)c1ccccc1)c1ccc(OC)cc1
InChI:   InChI=1/C22H23N5O2S/c1-29-18-9-7-16(8-10-18)19(20-21(28)27-22(30-20)23-15-24-27)26-13-11-25(12-14-26)17-5-3-2-4-6-17/h2-10,15,19,28H,11-14H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=199.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.525 g/mol  logS: -4.94183  SlogP: 3.7355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117627  Sterimol/B1: 2.35972  Sterimol/B2: 2.61861  Sterimol/B3: 5.31032
  Sterimol/B4: 12.5865  Sterimol/L: 15.5421 
 
 Surface and Volume Properties
  Accessible surface: 673.502  Positive charged surface: 456.6  Negative charged surface: 216.902  Volume: 391.875
  Hydrophobic surface: 518.351  Hydrophilic surface: 155.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01999066
IFLAB-ZINC02712008