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ANALYTICONDISCOVERY-ZINC08254762

 MMsINC code: MMs00039028
Type: Neutral
Formula: C21H29N3O3S
SMILES:   S=C1NC2C(N1c1cc(cc(c1)C)C)C(CC(O)C2O)C(=O)N1CCCCC1
InChI:   InChI=1/C21H29N3O3S/c1-12-8-13(2)10-14(9-12)24-18-15(20(27)23-6-4-3-5-7-23)11-16(25)19(26)17(18)22-21(24)28/h8-10,15-19,25-26H,3-7,11H2,1-2H3,(H,22,28)/t15-,16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=170.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -4.3952  SlogP: 1.48934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309245  Sterimol/B1: 2.96081  Sterimol/B2: 3.50357  Sterimol/B3: 6.99373
  Sterimol/B4: 7.00071  Sterimol/L: 13.7875 
 
 Surface and Volume Properties
  Accessible surface: 583.453  Positive charged surface: 412.553  Negative charged surface: 170.9  Volume: 377.75
  Hydrophobic surface: 422.168  Hydrophilic surface: 161.285
 
 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.