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CHEMDIV-ZINC03582372

 MMsINC code: MMs00910833
Type: Neutral
Formula: C27H29N5O5S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1ccc(-n2nncc2-c2cc(OC)c(O
C)cc2)cc1
InChI:   InChI=1/C27H29N5O5S/c1-5-31(6-2)38(34,35)23-14-7-19(8-15-23)27(33)29-21-10-12-22(13-11-21)32-24(18-28-30-32)20-9-16-25(36-3)26(17-20)37-4/h7-18H,5-6H2,1-4H3,(H,29,33)

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Potential Energy
Epot(MMFF94)=159.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.625 g/mol  logS: -6.09296  SlogP: 4.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373049  Sterimol/B1: 2.69132  Sterimol/B2: 4.54127  Sterimol/B3: 5.00978
  Sterimol/B4: 8.13687  Sterimol/L: 22.2041 
 
 Surface and Volume Properties
  Accessible surface: 828.242  Positive charged surface: 521.978  Negative charged surface: 306.264  Volume: 491
  Hydrophobic surface: 623.578  Hydrophilic surface: 204.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.