MMsINC Database Search


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MMsINC code: MMs01577809

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₃S

SMILES:

Clc1cc(NC(=O)C(Sc2oc3c(n2)cccc3)C)c(OC)cc1

InChI:

InChI=1/C17H15ClN2O3S/c1-10(24-17-20-12-5-3-4-6-15(12)23-17)16(21)19-13-9-11(18)7-8-14(13)22-2/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4544 kcal/mol

Physical Properties
Molecular Weight: 362.837 g/mol	logS: -6.74634	SlogP: 4.6091	Reactive groups: 0

Topological Properties
Globularity: 0.017542	Sterimol/B1: 2.43654	Sterimol/B2: 3.80056	Sterimol/B3: 4.76095
Sterimol/B4: 6.38059	Sterimol/L: 18.4559

Surface and Volume Properties
Accessible surface: 607.79	Positive charged surface: 329.76	Negative charged surface: 278.03	Volume: 318.25
Hydrophobic surface: 474.901	Hydrophilic surface: 132.889

Pharmacophoric Properties
Hydrogen bond donors: 1	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.