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MMsINC code: MMs02851471

Type: Neutral
Formula: C₁₈H₂₁NO₃S

SMILES:

S1(=O)(=O)c2c(cccc2)C(O)c2c(cccc2)C1CCN(C)C

InChI:

InChI=1/C18H21NO3S/c1-19(2)12-11-17-13-7-3-4-8-14(13)18(20)15-9-5-6-10-16(15)23(17,21)22/h3-10,17-18,20H,11-12H2,1-2H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.209 kcal/mol

Physical Properties
Molecular Weight: 331.436 g/mol	logS: -3.28655	SlogP: 2.7394	Reactive groups: 0

Topological Properties
Globularity: 0.224148	Sterimol/B1: 2.13265	Sterimol/B2: 3.31494	Sterimol/B3: 5.16315
Sterimol/B4: 9.21674	Sterimol/L: 12.92

Surface and Volume Properties
Accessible surface: 537.956	Positive charged surface: 343.656	Negative charged surface: 194.3	Volume: 310.375
Hydrophobic surface: 446.805	Hydrophilic surface: 91.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02851472
PUBCHEM-ZINC02014999