MMsINC Database Search


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MMsINC code: MMs01706334

Type: Neutral
Formula: C₂₃H₂₂N₄O₂S

SMILES:

S(CC(=O)N1CCC(CC1)c1oc2c(n1)cccc2)c1nc(nc2c1cccc2)C

InChI:

InChI=1/C23H22N4O2S/c1-15-24-18-7-3-2-6-17(18)23(25-15)30-14-21(28)27-12-10-16(11-13-27)22-26-19-8-4-5-9-20(19)29-22/h2-9,16H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5132 kcal/mol

Physical Properties
Molecular Weight: 418.521 g/mol	logS: -6.24409	SlogP: 4.57772	Reactive groups: 0

Topological Properties
Globularity: 0.0612098	Sterimol/B1: 2.16113	Sterimol/B2: 2.66464	Sterimol/B3: 6.02751
Sterimol/B4: 8.28237	Sterimol/L: 21.7945

Surface and Volume Properties
Accessible surface: 706.547	Positive charged surface: 436.435	Negative charged surface: 264.802	Volume: 390
Hydrophobic surface: 579.214	Hydrophilic surface: 127.333

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.