MMsINC Database Search


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MMsINC code: MMs01270215

Type: Neutral
Formula: C₂₀H₂₅N₅O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C20H25N5O4S/c1-29-17-6-5-16(15-18(17)30(27,28)25-9-2-3-10-25)19(26)23-11-13-24(14-12-23)20-21-7-4-8-22-20/h4-8,15H,2-3,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.656 kcal/mol

Physical Properties
Molecular Weight: 431.517 g/mol	logS: -3.31653	SlogP: 1.2321	Reactive groups: 0

Topological Properties
Globularity: 0.0707261	Sterimol/B1: 2.06612	Sterimol/B2: 3.7815	Sterimol/B3: 4.93957
Sterimol/B4: 7.55835	Sterimol/L: 19.5035

Surface and Volume Properties
Accessible surface: 683.431	Positive charged surface: 518.073	Negative charged surface: 165.357	Volume: 387.625
Hydrophobic surface: 556.795	Hydrophilic surface: 126.636

Pharmacophoric Properties
Hydrogen bond donors: 0	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.