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IFLAB-ZINC04061813

 MMsINC code: MMs02011001
Type: Neutral
Formula: C20H27N3O3S2
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=S)Nc1cc(OC)ccc1OC)C
InChI:   InChI=1/C20H27N3O3S2/c1-14(19(18-5-4-12-28-18)23-8-10-26-11-9-23)21-20(27)22-16-13-15(24-2)6-7-17(16)25-3/h4-7,12-14,19H,8-11H2,1-3H3,(H2,21,22,27)/t14-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=175.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.586 g/mol  logS: -4.83674  SlogP: 3.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471279  Sterimol/B1: 2.0058  Sterimol/B2: 5.34883  Sterimol/B3: 5.56351
  Sterimol/B4: 6.47718  Sterimol/L: 17.4063 
 
 Surface and Volume Properties
  Accessible surface: 683.079  Positive charged surface: 489.42  Negative charged surface: 193.659  Volume: 393
  Hydrophobic surface: 571.38  Hydrophilic surface: 111.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02011002
IFLAB-ZINC04061813