MMsINC Database Search


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MMsINC code: MMs02796808

Type: Neutral
Formula: C₂₀H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1n(nc(c1)C1CC1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20N4O3S/c1-14-7-11-17(12-8-14)28(26,27)23-20(25)21-19-13-18(15-9-10-15)22-24(19)16-5-3-2-4-6-16/h2-8,11-13,15H,9-10H2,1H3,(H2,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0279 kcal/mol

Physical Properties
Molecular Weight: 396.471 g/mol	logS: -5.02912	SlogP: 3.56852	Reactive groups: 0

Topological Properties
Globularity: 0.136232	Sterimol/B1: 2.30339	Sterimol/B2: 5.80622	Sterimol/B3: 6.7448
Sterimol/B4: 7.19587	Sterimol/L: 16.0521

Surface and Volume Properties
Accessible surface: 665.316	Positive charged surface: 346.478	Negative charged surface: 318.839	Volume: 362.75
Hydrophobic surface: 502.168	Hydrophilic surface: 163.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.