MMsINC Database Search


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MMsINC code: MMs01043742

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₃S

SMILES:

Clc1cc(ccc1)-c1oc(C)c(n1)Cn1c2cc(sc2cc1C(OC)=O)C

InChI:

InChI=1/C20H17ClN2O3S/c1-11-7-16-18(27-11)9-17(20(24)25-3)23(16)10-15-12(2)26-19(22-15)13-5-4-6-14(21)8-13/h4-9H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7567 kcal/mol

Physical Properties
Molecular Weight: 400.886 g/mol	logS: -6.50807	SlogP: 5.72934	Reactive groups: 0

Topological Properties
Globularity: 0.0900693	Sterimol/B1: 3.40614	Sterimol/B2: 3.49336	Sterimol/B3: 4.53568
Sterimol/B4: 7.41287	Sterimol/L: 16.8692

Surface and Volume Properties
Accessible surface: 621.305	Positive charged surface: 318.991	Negative charged surface: 302.315	Volume: 359.375
Hydrophobic surface: 552.276	Hydrophilic surface: 69.029

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.