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NCID-ZINC06003554

 MMsINC code: MMs02514989
Type: Neutral
Formula: C30H37N3O4S2
SMILES:   S(=O)(=O)(N1CC(CN(S(=O)(=O)c2ccc(cc2)C)CCN(CCC1)Cc1ccccc1)=C
)c1ccc(cc1)C
InChI:   InChI=1/C30H37N3O4S2/c1-25-10-14-29(15-11-25)38(34,35)32-19-7-18-31(24-28-8-5-4-6-9-28)20-21-33(23-27(3)22-32)39(36,37)30-16-12-26(2)13-17-30/h4-6,8-17H,3,7,18-24H2,1-2H3

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Potential Energy
Epot(MMFF94)=427.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.775 g/mol  logS: -6.4764  SlogP: 4.71354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16266  Sterimol/B1: 2.1757  Sterimol/B2: 3.37769  Sterimol/B3: 6.26966
  Sterimol/B4: 11.9992  Sterimol/L: 18.9046 
 
 Surface and Volume Properties
  Accessible surface: 793.842  Positive charged surface: 483.051  Negative charged surface: 310.792  Volume: 526.875
  Hydrophobic surface: 705.318  Hydrophilic surface: 88.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02514990
NCID-ZINC06003554