MMsINC Database Search


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MMsINC code: MMs01172057

Type: Neutral
Formula: C₁₈H₁₈ClNO₃S

SMILES:

Clc1cc(ccc1)C1SCCN1C(=O)c1cc(OC)cc(OC)c1

InChI:

InChI=1/C18H18ClNO3S/c1-22-15-9-13(10-16(11-15)23-2)17(21)20-6-7-24-18(20)12-4-3-5-14(19)8-12/h3-5,8-11,18H,6-7H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6845 kcal/mol

Physical Properties
Molecular Weight: 363.865 g/mol	logS: -5.04942	SlogP: 4.3405	Reactive groups: 0

Topological Properties
Globularity: 0.159342	Sterimol/B1: 2.20782	Sterimol/B2: 2.71356	Sterimol/B3: 6.65349
Sterimol/B4: 7.52192	Sterimol/L: 15.1615

Surface and Volume Properties
Accessible surface: 592.686	Positive charged surface: 362.452	Negative charged surface: 230.235	Volume: 326.75
Hydrophobic surface: 505.15	Hydrophilic surface: 87.536

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.