MMsINC Database Search


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MMsINC code: MMs03609707

Type: Neutral
Formula: C₂₀H₂₂N₄O₂S

SMILES:

S(CCOc1ccccc1)c1nnc(n1C)C(NC(=O)c1ccccc1)C

InChI:

InChI=1/C20H22N4O2S/c1-15(21-19(25)16-9-5-3-6-10-16)18-22-23-20(24(18)2)27-14-13-26-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,21,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0157 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.41831	SlogP: 3.9319	Reactive groups: 0

Topological Properties
Globularity: 0.0297099	Sterimol/B1: 2.29825	Sterimol/B2: 2.85957	Sterimol/B3: 5.42787
Sterimol/B4: 7.79192	Sterimol/L: 22.417

Surface and Volume Properties
Accessible surface: 702.499	Positive charged surface: 415.279	Negative charged surface: 287.22	Volume: 368.5
Hydrophobic surface: 569.503	Hydrophilic surface: 132.996

Pharmacophoric Properties
Hydrogen bond donors: 1	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.