MMsINC Database Search


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MMsINC code: MMs02591514

Type: Neutral
Formula: C₁₉H₁₆ClN₃O₂S

SMILES:

Clc1cc(C)c(NC(=O)CSC=2NC(=O)C=C(N=2)c2ccccc2)cc1

InChI:

InChI=1/C19H16ClN3O2S/c1-12-9-14(20)7-8-15(12)21-18(25)11-26-19-22-16(10-17(24)23-19)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,21,25)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9288 kcal/mol

Physical Properties
Molecular Weight: 385.875 g/mol	logS: -6.67233	SlogP: 3.84702	Reactive groups: 0

Topological Properties
Globularity: 0.0136555	Sterimol/B1: 2.19435	Sterimol/B2: 3.42178	Sterimol/B3: 3.60849
Sterimol/B4: 8.13098	Sterimol/L: 18.9544

Surface and Volume Properties
Accessible surface: 634.957	Positive charged surface: 303.894	Negative charged surface: 331.063	Volume: 341.125
Hydrophobic surface: 478.231	Hydrophilic surface: 156.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.