MMsINC Database Search


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MMsINC code: MMs00314102

Type: Neutral
Formula: C₁₈H₂₁N₅O₃S

SMILES:

S(CC(=O)NCc1occc1)c1nnc(n1CCCOC)-c1ccncc1

InChI:

InChI=1/C18H21N5O3S/c1-25-10-3-9-23-17(14-5-7-19-8-6-14)21-22-18(23)27-13-16(24)20-12-15-4-2-11-26-15/h2,4-8,11H,3,9-10,12-13H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7168 kcal/mol

Physical Properties
Molecular Weight: 387.464 g/mol	logS: -4.9645	SlogP: 2.9109	Reactive groups: 0

Topological Properties
Globularity: 0.0223691	Sterimol/B1: 2.09588	Sterimol/B2: 3.06091	Sterimol/B3: 3.79042
Sterimol/B4: 11.1722	Sterimol/L: 19.5744

Surface and Volume Properties
Accessible surface: 674.91	Positive charged surface: 454.518	Negative charged surface: 220.392	Volume: 359.875
Hydrophobic surface: 515.6	Hydrophilic surface: 159.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.