MMsINC Database Search


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MMsINC code: MMs00399954

Type: Neutral
Formula: C₁₇H₁₈N₄OS

SMILES:

S(CC(=O)N(C)C)c1ncc(cc1)-c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C17H18N4OS/c1-11-4-6-13-14(8-11)20-17(19-13)12-5-7-15(18-9-12)23-10-16(22)21(2)3/h4-9H,10H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4153 kcal/mol

Physical Properties
Molecular Weight: 326.424 g/mol	logS: -5.10526	SlogP: 3.11362	Reactive groups: 0

Topological Properties
Globularity: 0.00546254	Sterimol/B1: 2.3782	Sterimol/B2: 2.39038	Sterimol/B3: 2.5123
Sterimol/B4: 7.16341	Sterimol/L: 19.8348

Surface and Volume Properties
Accessible surface: 604.603	Positive charged surface: 411.444	Negative charged surface: 193.159	Volume: 312.875
Hydrophobic surface: 494.54	Hydrophilic surface: 110.063

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.