MMsINC Database Search


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MMsINC code: MMs00654593

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O₃S

SMILES:

Clc1c2c(sc1C(=O)N1CCN(CC1)C(=O)c1c(noc1C)C)cc(Cl)cc2

InChI:

InChI=1/C19H17Cl2N3O3S/c1-10-15(11(2)27-22-10)18(25)23-5-7-24(8-6-23)19(26)17-16(21)13-4-3-12(20)9-14(13)28-17/h3-4,9H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9664 kcal/mol

Physical Properties
Molecular Weight: 438.335 g/mol	logS: -5.8034	SlogP: 4.41114	Reactive groups: 0

Topological Properties
Globularity: 0.145955	Sterimol/B1: 1.98963	Sterimol/B2: 4.17039	Sterimol/B3: 6.42865
Sterimol/B4: 7.07527	Sterimol/L: 15.8211

Surface and Volume Properties
Accessible surface: 643.302	Positive charged surface: 290.038	Negative charged surface: 347.827	Volume: 368.25
Hydrophobic surface: 563.214	Hydrophilic surface: 80.088

Pharmacophoric Properties
Hydrogen bond donors: 0	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.