MMsINC Database Search


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MMsINC code: MMs02953337

Type: Neutral
Formula: C₁₉H₂₁ClN₄O₂S₂

SMILES:

Clc1cc(NC(=S)NC(=O)c2sccc2)ccc1N1CCN(CC1)C(=O)CC

InChI:

InChI=1/C19H21ClN4O2S2/c1-2-17(25)24-9-7-23(8-10-24)15-6-5-13(12-14(15)20)21-19(27)22-18(26)16-4-3-11-28-16/h3-6,11-12H,2,7-10H2,1H3,(H2,21,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=182.651 kcal/mol

Physical Properties
Molecular Weight: 436.988 g/mol	logS: -5.71128	SlogP: 3.5869	Reactive groups: 0

Topological Properties
Globularity: 0.0332881	Sterimol/B1: 2.42927	Sterimol/B2: 2.48594	Sterimol/B3: 4.63699
Sterimol/B4: 7.87229	Sterimol/L: 22.2055

Surface and Volume Properties
Accessible surface: 685.948	Positive charged surface: 382.714	Negative charged surface: 303.234	Volume: 384.625
Hydrophobic surface: 509.446	Hydrophilic surface: 176.502

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.