MMsINC Database Search


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MMsINC code: MMs01894677

Type: Neutral
Formula: C₁₇H₁₄ClNO₃S₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=C\1/SC(=S)N(CCOC)C/1=O

InChI:

InChI=1/C17H14ClNO3S2/c1-21-9-8-19-16(20)15(24-17(19)23)10-13-6-7-14(22-13)11-2-4-12(18)5-3-11/h2-7,10H,8-9H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4258 kcal/mol

Physical Properties
Molecular Weight: 379.888 g/mol	logS: -7.26163	SlogP: 4.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0759507	Sterimol/B1: 2.33121	Sterimol/B2: 4.74267	Sterimol/B3: 5.94523
Sterimol/B4: 7.10516	Sterimol/L: 15.5516

Surface and Volume Properties
Accessible surface: 594.95	Positive charged surface: 302.731	Negative charged surface: 292.219	Volume: 324.75
Hydrophobic surface: 476.801	Hydrophilic surface: 118.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.