MMsINC Database Search


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MMsINC code: MMs01053265

Type: Neutral
Formula: C₁₈H₂₀N₄OS

SMILES:

S(C(CC)C(=O)Nc1c(cccc1C)C)c1[nH]c2cccnc2n1

InChI:

InChI=1/C18H20N4OS/c1-4-14(17(23)21-15-11(2)7-5-8-12(15)3)24-18-20-13-9-6-10-19-16(13)22-18/h5-10,14H,4H2,1-3H3,(H,21,23)(H,19,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3375 kcal/mol

Physical Properties
Molecular Weight: 340.451 g/mol	logS: -6.25299	SlogP: 4.08414	Reactive groups: 0

Topological Properties
Globularity: 0.164173	Sterimol/B1: 2.31962	Sterimol/B2: 3.29058	Sterimol/B3: 4.96653
Sterimol/B4: 10.252	Sterimol/L: 13.8771

Surface and Volume Properties
Accessible surface: 583.506	Positive charged surface: 370.042	Negative charged surface: 213.464	Volume: 325.75
Hydrophobic surface: 459.289	Hydrophilic surface: 124.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.