MMsINC Database Search


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MMsINC code: MMs00988699

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1sc2cc(n(c2c1)Cc1c(cc(cc1C)C)C)C(OC)=O

InChI:

InChI=1/C18H18ClNO2S/c1-10-5-11(2)13(12(3)6-10)9-20-14-8-17(19)23-16(14)7-15(20)18(21)22-4/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.313 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -5.9612	SlogP: 5.38276	Reactive groups: 0

Topological Properties
Globularity: 0.171711	Sterimol/B1: 2.27377	Sterimol/B2: 2.86066	Sterimol/B3: 4.52433
Sterimol/B4: 10.5323	Sterimol/L: 12.4005

Surface and Volume Properties
Accessible surface: 539.791	Positive charged surface: 271.009	Negative charged surface: 268.782	Volume: 316.5
Hydrophobic surface: 492.045	Hydrophilic surface: 47.746

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.