MMsINC Database Search


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MMsINC code: MMs03328910

Type: Neutral
Formula: C₁₈H₁₂FN₃O₂S₂

SMILES:

s1cc(nc1NC(=O)CSc1oc2c(n1)cccc2)-c1ccc(F)cc1

InChI:

InChI=1/C18H12FN3O2S2/c19-12-7-5-11(6-8-12)14-9-25-17(20-14)22-16(23)10-26-18-21-13-3-1-2-4-15(13)24-18/h1-9H,10H2,(H,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0195 kcal/mol

Physical Properties
Molecular Weight: 385.443 g/mol	logS: -7.79599	SlogP: 4.8212	Reactive groups: 0

Topological Properties
Globularity: 0.00119689	Sterimol/B1: 2.37468	Sterimol/B2: 2.37543	Sterimol/B3: 4.18175
Sterimol/B4: 5.14029	Sterimol/L: 21.8489

Surface and Volume Properties
Accessible surface: 629.553	Positive charged surface: 306.64	Negative charged surface: 322.914	Volume: 326.25
Hydrophobic surface: 477.421	Hydrophilic surface: 152.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.