MMsINC Database Search


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MMsINC code: MMs02092355

Type: Ionized
Formula: C₁₈H₁₆ClO₃S-

SMILES:

Clc1ccc(cc1)CSC(CC(=O)c1ccc(cc1)C)C(=O)[O-]

InChI:

InChI=1/C18H17ClO3S/c1-12-2-6-14(7-3-12)16(20)10-17(18(21)22)23-11-13-4-8-15(19)9-5-13/h2-9,17H,10-11H2,1H3,(H,21,22)/p-1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5061 kcal/mol

Physical Properties
Molecular Weight: 347.842 g/mol	logS: -5.79599	SlogP: 3.53952	Reactive groups: 0

Topological Properties
Globularity: 0.0628701	Sterimol/B1: 3.031	Sterimol/B2: 4.00814	Sterimol/B3: 4.54824
Sterimol/B4: 7.151	Sterimol/L: 17.9105

Surface and Volume Properties
Accessible surface: 604.567	Positive charged surface: 277.226	Negative charged surface: 327.341	Volume: 317.75
Hydrophobic surface: 476.383	Hydrophilic surface: 128.184

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02092354
KEYORGANICS-ZINC00044316