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ANALYTICONDISCOVERY-ZINC03841063

 MMsINC code: MMs00027883
Type: Neutral
Formula: C23H32N2O3S2
SMILES:   s1c2c(nc1-c1ccsc1)C(CC(=O)NC(C)C)C1(C(C2)C(CO)(C)C(O)CC1)C
InChI:   InChI=1/C23H32N2O3S2/c1-13(2)24-19(28)9-15-20-16(30-21(25-20)14-6-8-29-11-14)10-17-22(15,3)7-5-18(27)23(17,4)12-26/h6,8,11,13,15,17-18,26-27H,5,7,9-10,12H2,1-4H3,(H,24,28)/t15-,17+,18-,22+,23+/m1/s1

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Potential Energy
Epot(MMFF94)=181.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.652 g/mol  logS: -4.79541  SlogP: 4.20177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713802  Sterimol/B1: 3.32735  Sterimol/B2: 4.00762  Sterimol/B3: 4.64841
  Sterimol/B4: 8.49039  Sterimol/L: 15.6065 
 
 Surface and Volume Properties
  Accessible surface: 655.446  Positive charged surface: 406.711  Negative charged surface: 248.735  Volume: 417.625
  Hydrophobic surface: 471.295  Hydrophilic surface: 184.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.