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CHEMDIV-ZINC02939782

 MMsINC code: MMs00895005
Type: Neutral
Formula: C29H32N4O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(cc3)C(C)C)C
C2)cc1)C
InChI:   InChI=1/C29H32N4O3S2/c1-20(2)22-7-11-25(12-8-22)38(35,36)33-16-14-32(15-17-33)19-28(34)30-24-9-5-23(6-10-24)29-31-26-13-4-21(3)18-27(26)37-29/h4-13,18,20H,14-17,19H2,1-3H3,(H,30,34)

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Potential Energy
Epot(MMFF94)=146.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.732 g/mol  logS: -8.69065  SlogP: 5.34012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047981  Sterimol/B1: 3.24368  Sterimol/B2: 5.16951  Sterimol/B3: 6.10348
  Sterimol/B4: 6.26778  Sterimol/L: 25.6835 
 
 Surface and Volume Properties
  Accessible surface: 876.349  Positive charged surface: 546.864  Negative charged surface: 329.486  Volume: 514.625
  Hydrophobic surface: 716.925  Hydrophilic surface: 159.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00895006
CHEMDIV-ZINC02939782