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NCID-ZINC01711742

 MMsINC code: MMs02338698
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S(Cc1ccccc1)c1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C21H24N2O4S/c1-12-8-15-16(9-13(12)2)23(20-19(26)18(25)17(10-24)27-20)21(22-15)28-11-14-6-4-3-5-7-14/h3-9,17-20,24-26H,10-11H2,1-2H3/t17-,18-,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=123.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.60206  SlogP: 2.91884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626981  Sterimol/B1: 2.10546  Sterimol/B2: 3.34228  Sterimol/B3: 4.14267
  Sterimol/B4: 9.67737  Sterimol/L: 17.1192 
 
 Surface and Volume Properties
  Accessible surface: 650.42  Positive charged surface: 411.571  Negative charged surface: 238.849  Volume: 374.5
  Hydrophobic surface: 465.397  Hydrophilic surface: 185.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02338699
NCID-ZINC01711742