MMsINC Database Search


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MMsINC code: MMs02002147

Type: Neutral
Formula: C₁₉H₂₁FN₄S

SMILES:

S=C(N(Cc1ccncc1)CCc1c2cc(F)ccc2[nH]c1C)NC

InChI:

InChI=1/C19H21FN4S/c1-13-16(17-11-15(20)3-4-18(17)23-13)7-10-24(19(25)21-2)12-14-5-8-22-9-6-14/h3-6,8-9,11,23H,7,10,12H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2463 kcal/mol

Physical Properties
Molecular Weight: 356.469 g/mol	logS: -4.18932	SlogP: 3.82579	Reactive groups: 0

Topological Properties
Globularity: 0.098409	Sterimol/B1: 2.37381	Sterimol/B2: 2.53016	Sterimol/B3: 4.85736
Sterimol/B4: 9.25936	Sterimol/L: 15.802

Surface and Volume Properties
Accessible surface: 594.695	Positive charged surface: 382.113	Negative charged surface: 207.587	Volume: 344.5
Hydrophobic surface: 495.663	Hydrophilic surface: 99.032

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