MMsINC Database Search


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MMsINC code: MMs02374651

Type: Neutral
Formula: C₂₀H₁₈N₄O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N2Cc3c4c5c2cc(nc5ccc4[nH]c3)C)cc1)C

InChI:

InChI=1/C20H18N4O2S/c1-12-9-18-20-17(22-12)8-7-16-19(20)13(10-21-16)11-24(18)15-5-3-14(4-6-15)23-27(2,25)26/h3-10,21,23H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3545 kcal/mol

Physical Properties
Molecular Weight: 378.456 g/mol	logS: -4.28836	SlogP: 4.31412	Reactive groups: 0

Topological Properties
Globularity: 0.0808256	Sterimol/B1: 1.97906	Sterimol/B2: 3.82552	Sterimol/B3: 3.93766
Sterimol/B4: 10.0917	Sterimol/L: 16.7015

Surface and Volume Properties
Accessible surface: 606.976	Positive charged surface: 355.995	Negative charged surface: 241.692	Volume: 340.5
Hydrophobic surface: 438.357	Hydrophilic surface: 168.619

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.